2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

C25H30BrN3O2S2 — CID 98341470

IUPAC2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C2CCCC2)C1
InChIInChI=1S/C25H30BrN3O2S2/c1-18-6-5-13-28(16-18)33(30,31)22-11-12-24-23(15-22)27-25(29(24)21-9-2-3-10-21)32-17-19-7-4-8-20(26)14-19/h4,7-8,11-12,14-15,18,21H,2-3,5-6,9-10,13,16-17H2,1H3/t18-/m1/s1
InChIKeyORYCRUQEHSCHSC-GOSISDBHSA-N
MW548.57 g/mol
LogP6.63
Rot. Bonds6

About 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (PubChem CID 98341470) has the molecular formula C25H30BrN3O2S2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
PubChem CID98341470
Molecular FormulaC25H30BrN3O2S2
Molecular Weight548.57 g/mol
Exact Mass547.10
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C2CCCC2)C1
InChIInChI=1S/C25H30BrN3O2S2/c1-18-6-5-13-28(16-18)33(30,31)22-11-12-24-23(15-22)27-25(29(24)21-9-2-3-10-21)32-17-19-7-4-8-20(26)14-19/h4,7-8,11-12,14-15,18,21H,2-3,5-6,9-10,13,16-17H2,1H3/t18-/m1/s1
InChIKeyORYCRUQEHSCHSC-GOSISDBHSA-N
XLogP6.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (CID 98341470) is 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C2CCCC2)C1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The InChIKey is ORYCRUQEHSCHSC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30BrN3O2S2/c1-18-6-5-13-28(16-18)33(30,31)22-11-12-24-23(15-22)27-25(29(24)21-9-2-3-10-21)32-17-19-7-4-8-20(26)14-19/h4,7-8,11-12,14-15,18,21H,2-3,5-6,9-10,13,16-17H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole has a molecular weight of 548.57 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is sourced from PubChem (CID 98341470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).